Controlling selectivity of catalysts through the interaction of cobalt with promotors: Using computational modelling

实现净零排放将需要在未来几年开发和实现多种技术。费托（FT）就是这样一种技术，在将废物转化为超清洁燃料方面的紧急应用，导致垃圾填埋场约80%的排放减少。几年来，对Co基FT催化剂的理解已经发展，并且促进添加剂的作用在合成、催化剂处理和FT合成期间被证明是至关重要的;然而，关于这些促进剂如何影响化学的知识仍然知之甚少，迄今为止大多数进展基于观察和假设。利用最先进的分子建模，该项目旨在阐明这些添加剂如何影响催化剂的形成以及随后在FT合成中的应用，为制造更耐用，可持续和高效的催化剂提供基础。该项目将使用第一性原理密度泛函理论（DFT）和微观动力学模拟的多尺度组合来研究感兴趣的化学（Co和促进剂与催化剂载体的相互作用;催化剂预还原期间CoOx/MOx的相稳定性;随着Co催化剂结构的变化反应产物的选择性）。

Achieving net zero emissions will require multiple technologies to be developed and realised in the coming years. Fischer-Tropsch (FT) is one such technology, with emergent application in the conversion of waste into ultra clean fuels, leading to approximately 80% emission reductions over landfill. Over several years, an understanding of the Co-based FT catalyst has been developed, and the role of promotional additives has proven critical during synthesis, catalyst treatment, and FT synthesis; however, knowledge of how these promoters affect the chemistry remain poorly understood, with most progression to-date based on observation and hypothesis. Using state-of-the-art molecular modelling, this project aims to elucidate exactly how these additives impact catalyst formation and the subsequent application in FT synthesis, providing foundations to make more robust, sustainable and efficient catalysts. The project will use a multiscale combination of first-principles density functional theory (DFT) and microkinetic simulations to investigate the chemistry of interest (interaction of Co and promoters with catalyst support; phases stability of CoOx/MOx during pre-catalyst reduction; selectivity of reaction products with changing Co catalyst structure)